2-Oxo-N-[2-(benzylthio)ethyl]-1,3-benzoxazole-3-carboxamide

ID: ALA3740184

Chembl Id: CHEMBL3740184

PubChem CID: 127040782

Max Phase: Preclinical

Molecular Formula: C17H16N2O3S

Molecular Weight: 328.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCSCc1ccccc1)n1c(=O)oc2ccccc21

Standard InChI:  InChI=1S/C17H16N2O3S/c20-16(18-10-11-23-12-13-6-2-1-3-7-13)19-14-8-4-5-9-15(14)22-17(19)21/h1-9H,10-12H2,(H,18,20)

Standard InChI Key:  HBJAKSGDVYWCAI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740184

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 328.39

Molecular Weight (Monoisotopic): 328.0882

AlogP: 3.09

#Rotatable Bonds: 5

Polar Surface Area: 64.24

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -1.32

References

1. Bach A, Pizzirani D, Realini N, Vozella V, Russo D, Penna I, Melzig L, Scarpelli R, Piomelli D..  (2015)  Benzoxazolone Carboxamides as Potent Acid Ceramidase Inhibitors: Synthesis and Structure-Activity Relationship (SAR) Studies.,  58  (23): [PMID:26560855] [10.1021/acs.jmedchem.5b01188]

Source

Source(1):

• Scientific Literature